Task 38638545

Name p38_3_A18_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9141_0
Workunit 31586322
Created 30 Apr 2026, 7:29:36 UTC
Sent 30 Apr 2026, 7:29:58 UTC
Report deadline 5 May 2026, 7:29:58 UTC
Received 1 May 2026, 8:42:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 5 hours 15 min 51 sec
CPU time 4 hours 41 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.64 MB
Peak swap size 13.16 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:32:09 (41396): wrapper (7.9.26016): starting
04:32:09 (41396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
04:32:11 (41396): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:32:11 (41396): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'c:\BOINC\004\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'c:\BOINC\004\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
10:41:34 (41396): C:/Windows/system32/cmd.exe exited; CPU time 16918.765625
10:41:34 (41396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 615883333 bytes.
Dumping objects ->
{3835245} normal block at 0x000001F07BDA8030, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001F07DAA2C60, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001F07DAA3320, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001F07DAA3680, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001F07DAA3380, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001F07BDA7AF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001F07BDF0DF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835156} normal block at 0x000001F07BD9F690, 8 bytes long.
 Data: <  &#211;{&#240;   > 00 00 D3 7B F0 01 00 00 
{3834543} normal block at 0x000001F07BDEF800, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001F07BD9F640, 8 bytes long.
 Data: < &#213;&#216;{&#240;   > 00 D5 D8 7B F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001F07BD91F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F07BD928D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001F07BDA6500, 16 bytes long.
 Data: <&#232;w&#218;{&#240;           > E8 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F07BDA6FF0, 16 bytes long.
 Data: <&#192;w&#218;{&#240;           > C0 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F07BDA2640, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001F07BDA7450, 16 bytes long.
 Data: < w&#218;{&#240;           > 98 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F07BDA6DC0, 16 bytes long.
 Data: <pw&#218;{&#240;           > 70 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F07BDA6E10, 16 bytes long.
 Data: <Hw&#218;{&#240;           > 48 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F07BDA72C0, 16 bytes long.
 Data: < w&#218;{&#240;           > 20 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F07BDA7BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001F07BDA6C30, 16 bytes long.
 Data: <H&#255;&#216;{&#240;           > 48 FF D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F07BDA22E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001F07BDA6820, 16 bytes long.
 Data: < &#255;&#216;{&#240;           > 20 FF D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F07BDA6690, 16 bytes long.
 Data: <&#248;&#254;&#216;{&#240;           > F8 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F07BDA6D70, 16 bytes long.
 Data: <&#208;&#254;&#216;{&#240;           > D0 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F07BDA66E0, 16 bytes long.
 Data: <&#168;&#254;&#216;{&#240;           > A8 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F07BDA7400, 16 bytes long.
 Data: < &#254;&#216;{&#240;           > 80 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F07BDA6FA0, 16 bytes long.
 Data: <X&#254;&#216;{&#240;           > 58 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F07BDA2EE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001F07BDA6910, 16 bytes long.
 Data: <0&#254;&#216;{&#240;           > 30 FE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F07BD8FE30, 320 bytes long.
 Data: < i&#218;{&#240;   &#224;.&#218;{&#240;   > 10 69 DA 7B F0 01 00 00 E0 2E DA 7B F0 01 00 00 
{266} normal block at 0x000001F07BDA6A50, 16 bytes long.
 Data: < w&#218;{&#240;           > 00 77 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F07BDA7360, 16 bytes long.
 Data: <&#216;v&#218;{&#240;           > D8 76 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F07BDA2C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001F07BDA6A00, 16 bytes long.
 Data: <&#176;v&#218;{&#240;           > B0 76 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F07BDA2220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001F07BDA6F50, 16 bytes long.
 Data: <&#248;u&#218;{&#240;           > F8 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F07BDA67D0, 16 bytes long.
 Data: <&#208;u&#218;{&#240;           > D0 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F07BDA6640, 16 bytes long.
 Data: <&#168;u&#218;{&#240;           > A8 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F07BDA7270, 16 bytes long.
 Data: < u&#218;{&#240;           > 80 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F07BDA6B40, 16 bytes long.
 Data: <Xu&#218;{&#240;           > 58 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F07BDA65A0, 16 bytes long.
 Data: <0u&#218;{&#240;           > 30 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F07BDA65F0, 16 bytes long.
 Data: <&#160;&#190;&#216;{&#240;           > A0 BE D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F07BD8BEA0, 40 bytes long.
 Data: <&#240;e&#218;{&#240;   &#240;z&#218;{&#240;   > F0 65 DA 7B F0 01 00 00 F0 7A DA 7B F0 01 00 00 
{252} normal block at 0x000001F07BDA6780, 16 bytes long.
 Data: < u&#218;{&#240;           > 10 75 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F07BDA6B90, 16 bytes long.
 Data: <&#232;t&#218;{&#240;           > E8 74 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F07BDA2BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001F07BDA7220, 16 bytes long.
 Data: <&#192;t&#218;{&#240;           > C0 74 DA 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001F07BDA74C0, 992 bytes long.
 Data: < r&#218;{&#240;   &#224;+&#218;{&#240;   > 20 72 DA 7B F0 01 00 00 E0 2B DA 7B F0 01 00 00 
{84} normal block at 0x000001F07BDA2AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001F07BD9F050, 16 bytes long.
 Data: <p&#196;&#216;{&#240;           > 70 C4 D8 7B F0 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F07BD8C470, 40 bytes long.
 Data: <P&#240;&#217;{&#240;   &#192;*&#218;{&#240;   > 50 F0 D9 7B F0 01 00 00 C0 2A DA 7B F0 01 00 00 
{61} normal block at 0x000001F07BD9F5F0, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F07BD9E830, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F07BD9F2D0, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F07BD9E790, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F07BD9EE20, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F07BD9F550, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F07BD9EE70, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F07BD9F6E0, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F07BD9EDD0, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F07BD9EF60, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra